NS9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.27Å | Aromatic |
| N2 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.37Å | 1.44Å | Aromatic |
| N10 | C3 | sing | 1.38Å | 1.36Å | |
| C3 | C4 | doub | 1.36Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N6 | C5 | doub | 1.32Å | 1.38Å | Aromatic |
| C5 | N18 | sing | 1.39Å | 1.35Å | |
| C7 | N6 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.35Å | Aromatic |
| C8 | C26 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | C11 | sing | 1.47Å | 1.50Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | C19 | sing | 1.46Å | 1.51Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C23 | C19 | sing | 1.53Å | 1.56Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | O25 | sing | 1.43Å | 1.47Å | |
| C20 | C21 | sing | 1.53Å | 1.57Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| O22 | C21 | sing | 1.43Å | 1.40Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C23 | O24 | sing | 1.43Å | 1.45Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| C28 | C26 | sing | 1.53Å | 1.57Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | N2 | 109.4° | 108.8° |
| N1 | C9 | C8 | 109.3° | 108.9° |
| N1 | C9 | H9 | 125.4° | 125.5° |
| N1 | N2 | C3 | 130.0° | 132.4° |
| N1 | N2 | C7 | 110.9° | 107.7° |
| C3 | N2 | C7 | 119.0° | 119.9° |
| N2 | C3 | N10 | 117.8° | 120.5° |
| N2 | C3 | C4 | 118.1° | 119.1° |
| N2 | C7 | N6 | 124.3° | 120.6° |
| N2 | C7 | C8 | 102.1° | 106.9° |
| N10 | C3 | C4 | 124.0° | 120.5° |
| C3 | N10 | C11 | 122.1° | 120.0° |
| C3 | N10 | HN10 | 105.5° | 120.0° |
| C3 | C4 | C5 | 120.8° | 119.3° |
| C3 | C4 | H4 | 119.6° | 120.3° |
| C5 | C4 | H4 | 119.6° | 120.4° |
| C4 | C5 | N6 | 121.0° | 120.2° |
| C4 | C5 | N18 | 117.5° | 119.9° |
| N6 | C5 | N18 | 121.3° | 119.9° |
| C5 | N6 | C7 | 116.7° | 120.9° |
| C5 | N18 | C19 | 120.6° | 120.0° |
| C5 | N18 | HN18 | 105.9° | 120.0° |
| N6 | C7 | C8 | 133.7° | 132.5° |
| C7 | C8 | C9 | 108.3° | 107.7° |
| C7 | C8 | C26 | 126.3° | 126.2° |
| C9 | C8 | C26 | 125.4° | 126.1° |
| C8 | C9 | H9 | 125.3° | 125.6° |
| C8 | C26 | C28 | 114.3° | 109.5° |
| C8 | C26 | C27 | 109.7° | 109.5° |
| C8 | C26 | H26 | 105.2° | 109.4° |
| C11 | N10 | HN10 | 105.5° | 120.0° |
| N10 | C11 | C12 | 109.2° | 109.5° |
| N10 | C11 | H11 | 109.6° | 109.5° |
| N10 | C11 | H11A | 109.5° | 109.5° |
| C12 | C11 | H11 | 109.6° | 109.4° |
| C12 | C11 | H11A | 109.6° | 109.5° |
| C11 | C12 | C13 | 118.5° | 120.0° |
| C11 | C12 | C17 | 120.8° | 120.0° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| C13 | C12 | C17 | 120.7° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C12 | C17 | C16 | 117.4° | 120.0° |
| C12 | C17 | H17 | 121.3° | 120.0° |
| C14 | C13 | H13 | 119.6° | 120.1° |
| C13 | C14 | C15 | 119.3° | 120.0° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | C16 | 118.4° | 120.0° |
| C14 | C15 | H15 | 120.8° | 120.0° |
| C16 | C15 | H15 | 120.8° | 120.1° |
| C15 | C16 | C17 | 123.4° | 120.1° |
| C15 | C16 | H16 | 118.3° | 120.0° |
| C17 | C16 | H16 | 118.3° | 120.0° |
| C16 | C17 | H17 | 121.3° | 120.1° |
| C19 | N18 | HN18 | 105.9° | 120.0° |
| N18 | C19 | C23 | 107.6° | 109.5° |
| N18 | C19 | C20 | 113.3° | 109.4° |
| N18 | C19 | H19 | 108.0° | 109.5° |
| C23 | C19 | C20 | 108.8° | 109.5° |
| C23 | C19 | H19 | 112.5° | 109.5° |
| C19 | C23 | O24 | 110.8° | 109.5° |
| C19 | C23 | H23 | 109.0° | 109.4° |
| C19 | C23 | H23A | 109.0° | 109.4° |
| C20 | C19 | H19 | 106.7° | 109.5° |
| C19 | C20 | O25 | 106.6° | 109.5° |
| C19 | C20 | C21 | 115.1° | 109.5° |
| C19 | C20 | H20 | 108.1° | 109.5° |
| O25 | C20 | C21 | 110.8° | 109.5° |
| O25 | C20 | H20 | 112.6° | 109.4° |
| C20 | O25 | HO25 | 109.5° | 114.0° |
| C21 | C20 | H20 | 103.7° | 109.5° |
| C20 | C21 | O22 | 104.9° | 109.4° |
| C20 | C21 | H21 | 111.0° | 109.5° |
| C20 | C21 | H21A | 111.0° | 109.4° |
| O22 | C21 | H21 | 111.0° | 109.5° |
| O22 | C21 | H21A | 111.0° | 109.5° |
| C21 | O22 | HO22 | 109.5° | 113.9° |
| H21 | C21 | H21A | 107.9° | 109.5° |
| O24 | C23 | H23 | 109.0° | 109.5° |
| O24 | C23 | H23A | 109.0° | 109.5° |
| C23 | O24 | HO24 | 109.5° | 114.0° |
| H23 | C23 | H23A | 109.9° | 109.5° |
| C28 | C26 | C27 | 107.1° | 109.5° |
| C28 | C26 | H26 | 107.9° | 109.5° |
| C26 | C28 | H28 | 109.5° | 109.4° |
| C26 | C28 | H28A | 109.5° | 109.5° |
| C26 | C28 | H28B | 109.4° | 109.5° |
| C27 | C26 | H26 | 112.7° | 109.5° |
| C26 | C27 | H27 | 109.5° | 109.5° |
| C26 | C27 | H27A | 109.5° | 109.4° |
| C26 | C27 | H27B | 109.5° | 109.4° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.4° |
| H28 | C28 | H28B | 109.4° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N1 | N2 | C3 | 178.4° | 180.0° |
| C9 | N1 | N2 | C7 | 3.6° | 0.0° |
| N1 | C9 | C8 | C7 | 0.1° | 0.0° |
| N1 | C9 | C8 | H9 | 180.0° | 180.0° |
| N1 | C9 | C8 | C26 | 178.3° | 180.0° |
| N1 | N2 | C3 | C7 | 174.4° | 180.0° |
| N1 | N2 | C3 | N10 | 3.4° | 0.0° |
| N1 | N2 | C3 | C4 | 174.6° | 180.0° |
| N1 | N2 | C7 | N6 | 176.4° | 179.9° |
| N1 | N2 | C7 | C8 | 3.5° | 0.0° |
| N2 | N1 | C9 | C8 | 2.2° | 0.0° |
| N2 | N1 | C9 | H9 | 177.7° | 179.9° |
| N2 | C3 | N10 | C4 | 177.9° | 180.0° |
| N2 | C3 | C4 | C5 | 2.4° | 0.0° |
| N2 | C3 | C4 | H4 | 177.6° | 180.0° |
| C3 | N2 | C7 | N6 | 1.0° | 0.0° |
| C3 | N2 | C7 | C8 | 178.9° | 179.9° |
| N2 | C3 | N10 | C11 | 171.3° | 180.0° |
| N2 | C3 | N10 | HN10 | 68.6° | 0.0° |
| C7 | N2 | C3 | N10 | 177.8° | 180.0° |
| C7 | N2 | C3 | C4 | 0.2° | 0.0° |
| N2 | C7 | N6 | C5 | 0.9° | 0.1° |
| N2 | C7 | N6 | C8 | 179.9° | 179.9° |
| N2 | C7 | C8 | C9 | 2.0° | 0.0° |
| N2 | C7 | C8 | C26 | 179.7° | 180.0° |
| N10 | C3 | C4 | C5 | 179.7° | 180.0° |
| N10 | C3 | C4 | H4 | 0.3° | 0.1° |
| C3 | N10 | C11 | HN10 | 120.0° | 180.0° |
| C3 | N10 | C11 | C12 | 90.4° | 180.0° |
| C3 | N10 | C11 | H11 | 149.6° | 60.0° |
| C3 | N10 | C11 | H11A | 29.6° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 4.4° | 0.1° |
| C3 | C4 | C5 | N18 | 179.9° | 180.0° |
| C4 | C3 | N10 | C11 | 6.5° | 0.0° |
| C4 | C3 | N10 | HN10 | 113.5° | 180.0° |
| C4 | C5 | N6 | N18 | 175.2° | 180.0° |
| C4 | C5 | N6 | C7 | 3.5° | 0.1° |
| C4 | C5 | N18 | C19 | 172.5° | 180.0° |
| C4 | C5 | N18 | HN18 | 52.5° | 0.1° |
| H4 | C4 | C5 | N6 | 175.6° | 180.0° |
| H4 | C4 | C5 | N18 | 0.1° | 0.0° |
| C5 | N6 | C7 | C8 | 179.2° | 180.0° |
| N6 | C5 | N18 | C19 | 12.1° | 0.0° |
| N6 | C5 | N18 | HN18 | 132.2° | 179.9° |
| N18 | C5 | N6 | C7 | 178.8° | 179.9° |
| C5 | N18 | C19 | HN18 | 120.0° | 179.9° |
| C5 | N18 | C19 | C23 | 139.5° | 85.0° |
| C5 | N18 | C19 | C20 | 100.2° | 155.0° |
| C5 | N18 | C19 | H19 | 17.8° | 35.0° |
| N6 | C7 | C8 | C9 | 177.9° | 179.9° |
| N6 | C7 | C8 | C26 | 0.4° | 0.1° |
| C7 | C8 | C9 | C26 | 178.3° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C26 | C28 | 48.2° | 120.0° |
| C7 | C8 | C26 | C27 | 72.0° | 120.0° |
| C7 | C8 | C26 | H26 | 166.5° | 0.0° |
| C9 | C8 | C26 | C28 | 133.8° | 60.0° |
| C9 | C8 | C26 | C27 | 105.9° | 60.0° |
| C9 | C8 | C26 | H26 | 15.6° | 180.0° |
| C26 | C8 | C9 | H9 | 1.7° | 0.0° |
| C8 | C26 | C28 | C27 | 121.8° | 120.0° |
| C8 | C26 | C28 | H26 | 116.7° | 119.9° |
| C8 | C26 | C27 | H26 | 116.9° | 119.9° |
| C8 | C26 | C27 | H27 | 180.0° | 60.0° |
| C8 | C26 | C27 | H27A | 60.0° | 180.0° |
| C8 | C26 | C27 | H27B | 60.0° | 60.0° |
| C8 | C26 | C28 | H28 | 180.0° | 180.0° |
| C8 | C26 | C28 | H28A | 60.0° | 60.1° |
| C8 | C26 | C28 | H28B | 60.0° | 60.0° |
| N10 | C11 | C12 | H11 | 120.0° | 120.0° |
| N10 | C11 | C12 | H11A | 120.0° | 120.0° |
| N10 | C11 | H11 | H11A | 120.1° | 120.1° |
| N10 | C11 | C12 | C13 | 56.2° | 89.7° |
| N10 | C11 | C12 | C17 | 124.2° | 90.0° |
| HN10 | N10 | C11 | C12 | 29.6° | 0.0° |
| HN10 | N10 | C11 | H11 | 90.4° | 120.0° |
| HN10 | N10 | C11 | H11A | 149.6° | 120.0° |
| C12 | C11 | H11 | H11A | 120.1° | 120.0° |
| C11 | C12 | C13 | C17 | 179.6° | 179.7° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 0.0° | 0.1° |
| C11 | C12 | C17 | C16 | 179.5° | 179.7° |
| C11 | C12 | C17 | H17 | 0.5° | 0.1° |
| H11 | C11 | C12 | C13 | 63.8° | 150.3° |
| H11 | C11 | C12 | C17 | 115.8° | 30.0° |
| H11A | C11 | C12 | C13 | 176.2° | 30.3° |
| H11A | C11 | C12 | C17 | 4.2° | 150.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C12 | C17 | C16 | 0.1° | 0.6° |
| C13 | C12 | C17 | H17 | 179.9° | 179.7° |
| C17 | C12 | C13 | C14 | 0.4° | 0.3° |
| C17 | C12 | C13 | H13 | 179.6° | 179.7° |
| C12 | C17 | C16 | C15 | 1.0° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C12 | C17 | C16 | H16 | 179.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C13 | C14 | C15 | H15 | 179.2° | 179.9° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.3° | 0.2° |
| C14 | C15 | C16 | H16 | 178.7° | 180.0° |
| H14 | C14 | C15 | C16 | 179.3° | 180.0° |
| H14 | C14 | C15 | H15 | 0.7° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 179.0° | 179.8° |
| H15 | C15 | C16 | C17 | 178.7° | 179.8° |
| H15 | C15 | C16 | H16 | 1.3° | 0.0° |
| H16 | C16 | C17 | H17 | 1.0° | 0.0° |
| N18 | C19 | C23 | C20 | 123.1° | 120.0° |
| N18 | C19 | C23 | H19 | 118.8° | 120.0° |
| N18 | C19 | C20 | H19 | 118.7° | 120.0° |
| N18 | C19 | C20 | O25 | 179.9° | 177.9° |
| N18 | C19 | C20 | C21 | 56.5° | 62.1° |
| N18 | C19 | C20 | H20 | 58.8° | 57.9° |
| N18 | C19 | C23 | O24 | 37.5° | 64.4° |
| N18 | C19 | C23 | H23 | 157.5° | 175.6° |
| N18 | C19 | C23 | H23A | 82.5° | 55.6° |
| HN18 | N18 | C19 | C23 | 19.5° | 94.9° |
| HN18 | N18 | C19 | C20 | 139.8° | 25.0° |
| HN18 | N18 | C19 | H19 | 102.2° | 145.0° |
| C23 | C19 | C20 | H19 | 121.7° | 120.0° |
| C23 | C19 | C20 | O25 | 60.5° | 57.9° |
| C23 | C19 | C20 | C21 | 176.1° | 178.0° |
| C23 | C19 | C20 | H20 | 60.8° | 62.0° |
| C19 | C23 | O24 | H23 | 120.0° | 120.0° |
| C19 | C23 | O24 | H23A | 120.0° | 120.0° |
| C19 | C23 | H23 | H23A | 119.4° | 119.9° |
| C19 | C23 | O24 | HO24 | 180.0° | 180.0° |
| C19 | C20 | O25 | C21 | 126.0° | 120.0° |
| C19 | C20 | O25 | H20 | 118.4° | 120.0° |
| C19 | C20 | C21 | H20 | 117.8° | 120.0° |
| C19 | C20 | C21 | O22 | 59.7° | 175.0° |
| C19 | C20 | C21 | H21 | 179.6° | 55.0° |
| C19 | C20 | C21 | H21A | 60.4° | 65.0° |
| C20 | C19 | C23 | O24 | 85.6° | 55.6° |
| C20 | C19 | C23 | H23 | 34.5° | 64.4° |
| C20 | C19 | C23 | H23A | 154.4° | 175.6° |
| C19 | C20 | O25 | HO25 | 180.0° | 61.6° |
| H19 | C19 | C20 | O25 | 61.2° | 62.1° |
| H19 | C19 | C20 | C21 | 62.2° | 57.9° |
| H19 | C19 | C20 | H20 | 177.5° | 177.9° |
| H19 | C19 | C23 | O24 | 156.3° | 175.6° |
| H19 | C19 | C23 | H23 | 83.6° | 55.6° |
| H19 | C19 | C23 | H23A | 36.3° | 64.4° |
| O25 | C20 | C21 | H20 | 121.0° | 120.0° |
| O25 | C20 | C21 | O22 | 61.5° | 65.0° |
| O25 | C20 | C21 | H21 | 58.5° | 175.0° |
| O25 | C20 | C21 | H21A | 178.5° | 55.0° |
| C20 | C21 | O22 | H21 | 120.0° | 120.0° |
| C20 | C21 | O22 | H21A | 120.0° | 119.9° |
| C20 | C21 | H21 | H21A | 121.9° | 120.0° |
| C20 | C21 | O22 | HO22 | 180.0° | 180.0° |
| C21 | C20 | O25 | HO25 | 54.0° | 58.4° |
| H20 | C20 | C21 | O22 | 177.5° | 55.0° |
| H20 | C20 | C21 | H21 | 62.5° | 65.0° |
| H20 | C20 | C21 | H21A | 57.5° | 175.0° |
| H20 | C20 | O25 | HO25 | 61.6° | 178.5° |
| O22 | C21 | H21 | H21A | 121.9° | 120.0° |
| H21 | C21 | O22 | HO22 | 60.0° | 60.0° |
| H21A | C21 | O22 | HO22 | 60.0° | 60.1° |
| O24 | C23 | H23 | H23A | 119.4° | 120.1° |
| H23 | C23 | O24 | HO24 | 60.0° | 60.1° |
| H23A | C23 | O24 | HO24 | 60.0° | 60.0° |
| C28 | C26 | C27 | H26 | 118.5° | 120.0° |
| C28 | C26 | C27 | H27 | 55.4° | 60.0° |
| C28 | C26 | C27 | H27A | 64.6° | 60.0° |
| C28 | C26 | C27 | H27B | 175.4° | 180.0° |
| C26 | C28 | H28 | H28A | 120.0° | 120.0° |
| C26 | C28 | H28 | H28B | 120.0° | 120.0° |
| C26 | C28 | H28A | H28B | 120.0° | 120.1° |
| C26 | C27 | H27 | H27A | 120.0° | 120.0° |
| C26 | C27 | H27 | H27B | 120.0° | 120.0° |
| C26 | C27 | H27A | H27B | 120.0° | 119.9° |
| C27 | C26 | C28 | H28 | 58.2° | 60.0° |
| C27 | C26 | C28 | H28A | 178.2° | 60.0° |
| C27 | C26 | C28 | H28B | 61.7° | 180.0° |
| H26 | C26 | C27 | H27 | 63.2° | 180.0° |
| H26 | C26 | C27 | H27A | 176.9° | 60.0° |
| H26 | C26 | C27 | H27B | 56.9° | 59.9° |
| H26 | C26 | C28 | H28 | 63.4° | 60.1° |
| H26 | C26 | C28 | H28A | 56.7° | 180.0° |
| H26 | C26 | C28 | H28B | 176.7° | 59.9° |
| H27 | C27 | H27A | H27B | 120.0° | 120.1° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
